Molecule card · MolClass #61239
SPB 07427
SPB 07427: molecular structure, identifiers, source datasets and 12 saved model results in MolClass.
1 source records · 12 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- SPB 07427Yeast Bioactive Library Cross-Kingdom · compound_name
- MolClass ID
- 61239
- InChIKey
- OEXJMCHPMNOWKI-UHFFFAOYSA-N
- Canonical SMILES
- O=[N+]([O-])c1cc(cnc1Sc3nnc(SCC2CC2)s3)Br
- Standard InChI
- InChI=1S/C11H9BrN4O2S3/c12-7-3-8(16(17)18)9(13-4-7)20-11-15-14-10(21-11)19-5-6-1-2-6/h3-4,6H,1-2,5H2
- Stored Murcko scaffold
- n1nc(sc1Sc2ncccc2)SCC3CC3
Registry normalization: MIGRATED_RAW. A registry entry does not establish drug approval or clinical use.
Molecules with the same Murcko scaffold
Exact matches to the stored ring-and-linker framework. Sharing a scaffold does not by itself establish activity or applicability to a model.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 160.65 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 405.317 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.076
- CDK 2.12 · 2026-08-19
Saved model predictions
Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.
Mitochondrial Fusion
Ensemble · model #19 · build #137
inactive
- Model confidence
- 55.4%
- Applicability domain
- Outside domain
- Scaffold similarity
- 49.8%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 71.5%
- Applicability domain
- In domain
- Scaffold similarity
- 52.3%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 82.5%
- Applicability domain
- Outside domain
- Scaffold similarity
- 21.4%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Non-aggregator
- Model confidence
- 93.8%
- Applicability domain
- Outside domain
- Scaffold similarity
- 27.5%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
ZINC
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 23.4%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
mutual
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 37.9%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB+
- Model confidence
- 76.3%
- Applicability domain
- Outside domain
- Scaffold similarity
- 17.2%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
mutagen
- Model confidence
- 70.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 19.1%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
Toxic
- Model confidence
- 72.6%
- Applicability domain
- Outside domain
- Scaffold similarity
- 19.5%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
none
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 20.3%
Recorded
ADME evaluation in drug discovery: Correlation of Caco-2 permeation with simple molecular properties
Ensemble · model #2 · build #244
app-
- Model confidence
- 60.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 17.3%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Mutual
- Model confidence
- 63.5%
- Applicability domain
- Outside domain
- Scaffold similarity
- 21.6%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
Yeast Bioactive Library Cross-Kingdom
Dataset #23 · SPB 07427